2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

C17H23N3OS — CID 86788408

IUPAC2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCC(C)(O)CN1CCc2c(cccc2NCc2cncs2)C1
InChIInChI=1S/C17H23N3OS/c1-17(2,21)11-20-7-6-15-13(10-20)4-3-5-16(15)19-9-14-8-18-12-22-14/h3-5,8,12,19,21H,6-7,9-11H2,1-2H3
InChIKeyKGIOAZDJXQBBHT-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.88
Rot. Bonds5

About 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 86788408) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
PubChem CID86788408
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCC(C)(O)CN1CCc2c(cccc2NCc2cncs2)C1
InChIInChI=1S/C17H23N3OS/c1-17(2,21)11-20-7-6-15-13(10-20)4-3-5-16(15)19-9-14-8-18-12-22-14/h3-5,8,12,19,21H,6-7,9-11H2,1-2H3
InChIKeyKGIOAZDJXQBBHT-UHFFFAOYSA-N
XLogP2.88
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 86788408) is 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is CC(C)(O)CN1CCc2c(cccc2NCc2cncs2)C1.
What is the InChIKey of 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The InChIKey is KGIOAZDJXQBBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-17(2,21)11-20-7-6-15-13(10-20)4-3-5-16(15)19-9-14-8-18-12-22-14/h3-5,8,12,19,21H,6-7,9-11H2,1-2H3.
What are the key properties of 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 317.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-(1,3-thiazol-5-ylmethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 86788408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).